ChemSpider 2D Image | 3,7-Dithia-1,5-diazabicyclo[3.3.1]nonane | C5H10N2S2

3,7-Dithia-1,5-diazabicyclo[3.3.1]nonane

  • Molecular FormulaC5H10N2S2
  • Average mass162.276 Da
  • Monoisotopic mass162.028534 Da
  • ChemSpider ID1442659

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3,7-Dithia-1,5-diazabicyclo[3.3.1]nonan [German] [ACD/IUPAC Name]
3,7-Dithia-1,5-diazabicyclo[3.3.1]nonane [ACD/Index Name] [ACD/IUPAC Name]
3,7-Dithia-1,5-diazabicyclo[3.3.1]nonane [French] [ACD/IUPAC Name]
(1s,5s)-3,7-dithia-1,5-diazabicyclo[3.3.1]nonane
281-20-9 [RN]
MFCD01558218 [MDL number]
VS-09226

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point: 284.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.3±3.0 kJ/mol
    Flash Point: 125.9±27.3 °C
    Index of Refraction: 1.706
    Molar Refractivity: 44.9±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.64
    ACD/LogD (pH 5.5): 1.52
    ACD/BCF (pH 5.5): 8.49
    ACD/KOC (pH 5.5): 160.72
    ACD/LogD (pH 7.4): 1.53
    ACD/BCF (pH 7.4): 8.51
    ACD/KOC (pH 7.4): 161.14
    Polar Surface Area: 57 Å2
    Polarizability: 17.8±0.5 10-24cm3
    Surface Tension: 65.9±5.0 dyne/cm
    Molar Volume: 115.3±5.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                            
     Log Octanol-Water Partition Coef (SRC):
        Log Kow (KOWWIN v1.67 estimate) =  -1.79
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  244.04  (Adapted Stein & Brown method)
        Melting Pt (deg C):  73.11  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.0127  (Modified Grain method)
        Subcooled liquid VP: 0.0361 mm Hg (25 deg C, Mod-Grain method)
    
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  1e+006
           log Kow used: -1.79 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1e+006 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.44E+000  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.712E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -1.79  (KowWin est)
      Log Kaw used:  2.148  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  -3.938
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2598
       Biowin2 (Non-Linear Model)     :   0.0232
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3310  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.0376  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1584
       Biowin6 (MITI Non-Linear Model):   0.0656
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.9137
     Ready Biodegradability Prediction:   NO
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  4.81 Pa (0.0361 mm Hg)
      Log Koa (Koawin est  ): -3.938
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  6.23E-007 
           Octanol/air (Koa) model:  2.83E-017 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  2.25E-005 
           Mackay model           :  4.99E-005 
           Octanol/air (Koa) model:  2.27E-015 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 367.1911 E-12 cm3/molecule-sec
          Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    20.973 Min
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 3.62E-005 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  175.5
          Log Koc:  2.244 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
        Rate constants can NOT be estimated for this structure!
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: -1.79 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.44 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:        1.3  hours
        Half-Life from Model Lake :        121  hours   (5.041 days)
    
     Removal In Wastewater Treatment (recommended maximum 95%):
        Total removal:              99.92  percent
        Total biodegradation:        0.02  percent
        Total sludge adsorption:     0.25  percent
        Total to Air:               99.66  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       1.08            0.699        1000       
       Water     97.9            900          1000       
       Soil      0.848           1.8e+003     1000       
       Sediment  0.188           8.1e+003     0          
         Persistence Time: 79.8 hr
    
    
    
    
                        

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